2-(4-bromophenyl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione

C18H11BrO3 — CID 90665669

IUPAC2-(4-bromophenyl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
SMILESO=C1C2=C(OC(c3ccc(Br)cc3)C2)C(=O)c2ccccc21
InChIInChI=1S/C18H11BrO3/c19-11-7-5-10(6-8-11)15-9-14-16(20)12-3-1-2-4-13(12)17(21)18(14)22-15/h1-8,15H,9H2
InChIKeyPKAPKMBOJDNRSQ-UHFFFAOYSA-N
MW355.19 g/mol
LogP4.24
Rot. Bonds1

About 2-(4-bromophenyl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione

2-(4-bromophenyl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione (PubChem CID 90665669) has the molecular formula C18H11BrO3 and a molecular weight of 355.19 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name2-(4-bromophenyl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
PubChem CID90665669
Molecular FormulaC18H11BrO3
Molecular Weight355.19 g/mol
Exact Mass353.99
IUPAC Name2-(4-bromophenyl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
SMILESO=C1C2=C(OC(c3ccc(Br)cc3)C2)C(=O)c2ccccc21
InChIInChI=1S/C18H11BrO3/c19-11-7-5-10(6-8-11)15-9-14-16(20)12-3-1-2-4-13(12)17(21)18(14)22-15/h1-8,15H,9H2
InChIKeyPKAPKMBOJDNRSQ-UHFFFAOYSA-N
XLogP4.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione?
The IUPAC name of 2-(4-bromophenyl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione (CID 90665669) is 2-(4-bromophenyl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for 2-(4-bromophenyl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for 2-(4-bromophenyl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione is O=C1C2=C(OC(c3ccc(Br)cc3)C2)C(=O)c2ccccc21.
What is the InChIKey of 2-(4-bromophenyl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione?
The InChIKey is PKAPKMBOJDNRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrO3/c19-11-7-5-10(6-8-11)15-9-14-16(20)12-3-1-2-4-13(12)17(21)18(14)22-15/h1-8,15H,9H2.
What are the key properties of 2-(4-bromophenyl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione?
2-(4-bromophenyl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione has a molecular weight of 355.19 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 90665669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).